[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl] N-tert-butylcarbamate

C13H22FN5O3 — CID 91118467

IUPAC[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCC(=O)Nc1cnn(CCF)c1N
InChIInChI=1S/C13H22FN5O3/c1-13(2,3)18-12(21)22-7-4-10(20)17-9-8-16-19(6-5-14)11(9)15/h8H,4-7,15H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyWJBRIOPXVDYMGH-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.29
Rot. Bonds6

About [3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl] N-tert-butylcarbamate

[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl] N-tert-butylcarbamate (PubChem CID 91118467) has the molecular formula C13H22FN5O3 and a molecular weight of 315.35 g/mol. Its IUPAC name is [3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl] N-tert-butylcarbamate
PubChem CID91118467
Molecular FormulaC13H22FN5O3
Molecular Weight315.35 g/mol
Exact Mass315.17
IUPAC Name[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCC(=O)Nc1cnn(CCF)c1N
InChIInChI=1S/C13H22FN5O3/c1-13(2,3)18-12(21)22-7-4-10(20)17-9-8-16-19(6-5-14)11(9)15/h8H,4-7,15H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyWJBRIOPXVDYMGH-UHFFFAOYSA-N
XLogP1.29
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl] N-tert-butylcarbamate?
The IUPAC name of [3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl] N-tert-butylcarbamate (CID 91118467) is [3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl] N-tert-butylcarbamate.
What is the SMILES notation for [3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl] N-tert-butylcarbamate?
The canonical SMILES for [3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OCCC(=O)Nc1cnn(CCF)c1N.
What is the InChIKey of [3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl] N-tert-butylcarbamate?
The InChIKey is WJBRIOPXVDYMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN5O3/c1-13(2,3)18-12(21)22-7-4-10(20)17-9-8-16-19(6-5-14)11(9)15/h8H,4-7,15H2,1-3H3,(H,17,20)(H,18,21).
What are the key properties of [3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl] N-tert-butylcarbamate?
[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl] N-tert-butylcarbamate has a molecular weight of 315.35 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl] N-tert-butylcarbamate is sourced from PubChem (CID 91118467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).